[Wien] LDA+U+SOC error

[Peter Blaha]

There should be no difference when doing this via w2web or on the 
commandline.
Most likely you made a misake somewhere else, eg. when creating some 
input file, ...

Am 03.07.2014 09:30, schrieb liumin:
> Dear Prof.Blaha and Rubel:
>   Thank you for your reply, First I did the task  of LDA+U+SOC  in
> w2web, the sequence is :
> init_lapw (in w2web)
> initso (in command)
> add case.indm .case.indmc, case.inorb. case.inorbc
> runsp -so -orb (in w2web), the task can run successfully.
>     However,when I run the task in command, after
> init_lapw,runsp_lapw,it run successfully. But after initso_lapw,
>   runsp_lapw  -so -p, the task has failed after 8 iteration. It always
>   the has  "SELECT" error. I have changed any method in this step. It
> always failed. I don't kown why ?
>
> Thank you very much.
>
>
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671